1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane

C19H33NO — CID 161298234

IUPAC1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
SMILESC.CCC(C)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H29NO.CH4/c1-3-16(2)17-8-10-18(11-9-17)20-15-7-14-19-12-5-4-6-13-19;/h8-11,16H,3-7,12-15H2,1-2H3;1H4
InChIKeyVHGJUNRLJPVMCY-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.09
Rot. Bonds7

About 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane

1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane (PubChem CID 161298234) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane.

Molecular Properties

Compound Name1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
PubChem CID161298234
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
SMILESC.CCC(C)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H29NO.CH4/c1-3-16(2)17-8-10-18(11-9-17)20-15-7-14-19-12-5-4-6-13-19;/h8-11,16H,3-7,12-15H2,1-2H3;1H4
InChIKeyVHGJUNRLJPVMCY-UHFFFAOYSA-N
XLogP5.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[(2S)-butan-2-yl]phenoxy]propyl]morpholine
CID 2299717
1-[2-(4-butan-2-ylphenoxy)ethyl]piperidine;oxalic acid
CID 2923057
1-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]ethanol
CID 11857382
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-amine
CID 78937096
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-ol
CID 78933445
CID 161147503
CID 161147503
3-amino-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-ol
CID 142171776
3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-ol
CID 69166688
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[3-[4-(1-piperidin-4-ylbutyl)phenoxy]propyl]piperidine
CID 91350575

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane?
The IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane (CID 161298234) is 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane.
What is the SMILES notation for 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane?
The canonical SMILES for 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane is C.CCC(C)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane?
The InChIKey is VHGJUNRLJPVMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO.CH4/c1-3-16(2)17-8-10-18(11-9-17)20-15-7-14-19-12-5-4-6-13-19;/h8-11,16H,3-7,12-15H2,1-2H3;1H4.
What are the key properties of 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane?
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane has a molecular weight of 291.48 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane is sourced from PubChem (CID 161298234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).